7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

C27H30O15 — CID 162899653

IUPAC7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1O
InChIInChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21+,22+,23+,24+,25+,26-,27+/m1/s1
InChIKeyGHYGFLACCCIQKR-UCNKKQCGSA-N
MW594.52 g/mol
LogP-1.48
Rot. Bonds8

About 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one (PubChem CID 162899653) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
PubChem CID162899653
Molecular FormulaC27H30O15
Molecular Weight594.52 g/mol
Exact Mass594.16
IUPAC Name7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1O
InChIInChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21+,22+,23+,24+,25+,26-,27+/m1/s1
InChIKeyGHYGFLACCCIQKR-UCNKKQCGSA-N
XLogP-1.48
TPSA238.20 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 5-1.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 102145048
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 59741479
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162919143
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;palladium
CID 131737182
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]oxan-2-yl]oxychromen-4-one
CID 162818462
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 163039614
5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977520
5-hydroxy-2-phenyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162870196
5-hydroxy-2-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 169441829
2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163044168
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one (CID 162899653) is 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1O.
What is the InChIKey of 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
The InChIKey is GHYGFLACCCIQKR-UCNKKQCGSA-N. The full InChI is InChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21+,22+,23+,24+,25+,26-,27+/m1/s1.
What are the key properties of 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.48, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 162899653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).